NAV

Guanidine-3-propanol

Identification

Generic Name
Guanidine-3-propanol
DrugBank Accession Number
DB03637
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 118.1576
Monoisotopic: 118.098037021
Chemical Formula
C4H12N3O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTrypsin-3Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as guanidines. These are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Guanidines
Direct Parent
Guanidines
Alternative Parents
Carboximidamides / Alkanolamines / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives / Organic cations
Substituents
Alcohol / Aliphatic acyclic compound / Alkanolamine / Carboximidamide / Guanidine / Hydrocarbon derivative / Organic cation / Organic oxygen compound / Organooxygen compound / Organopnictogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JDXXTKLHHZMVIO-UHFFFAOYSA-O
InChI
InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1
IUPAC Name
(diaminomethylidene)(3-hydroxypropyl)azanium
SMILES
[H]N([H])C(N([H])[H])=[N+]([H])CCCO

References

General References
Not Available
PubChem Compound
448503
PubChem Substance
46507636
ChemSpider
395280
PDBe Ligand
PG3
PDB Entries
1s5s / 2a31 / 2a32 / 8j0k / 8j0r

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility70.0 mg/mLALOGPS
logP-0.21ALOGPS
logP-1.6Chemaxon
logS-0.34ALOGPS
pKa (Strongest Acidic)15.91Chemaxon
pKa (Strongest Basic)11.83Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area86.24 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity42.71 m3·mol-1Chemaxon
Polarizability12.95 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8818
Blood Brain Barrier+0.7794
Caco-2 permeable-0.5668
P-glycoprotein substrateNon-substrate0.5896
P-glycoprotein inhibitor INon-inhibitor0.9625
P-glycoprotein inhibitor IINon-inhibitor0.7456
Renal organic cation transporterNon-inhibitor0.5807
CYP450 2C9 substrateNon-substrate0.7826
CYP450 2D6 substrateNon-substrate0.6209
CYP450 3A4 substrateNon-substrate0.8097
CYP450 1A2 substrateNon-inhibitor0.8288
CYP450 2C9 inhibitorNon-inhibitor0.8968
CYP450 2D6 inhibitorNon-inhibitor0.8885
CYP450 2C19 inhibitorNon-inhibitor0.914
CYP450 3A4 inhibitorNon-inhibitor0.9433
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9863
Ames testNon AMES toxic0.5389
CarcinogenicityNon-carcinogens0.8975
BiodegradationReady biodegradable0.6955
Rat acute toxicity2.0144 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8208
hERG inhibition (predictor II)Non-inhibitor0.9114
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-006x-9000000000-d087aef0711c8716e293
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-123.516495
predicted
DeepCCS 1.0 (2019)
[M+H]+126.18672
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.51892
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Trypsin-3
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Digestive protease specialized for the degradation of trypsin inhibitors. In the ileum, may be involved in defensin processing, including DEFA5.
Gene Name
PRSS3
Uniprot ID
P35030
Uniprot Name
Trypsin-3
Molecular Weight
32528.565 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52